Hydrogen Adsorption in Metal-Organic Framework: CFD Study and Parametric Optimization of the Process

This study investigates hydrogen storage enhancement through adsorption in porous materials by coupling the Dubinin-Astakhov (D-A) adsorption model with H₂ conservation equations (mass, momentum, and energy). The resulting system of partial differential equations (PDEs) was solved numerically using the finite element method (FEM). Experimental work using activated carbon as an adsorbent was carried out to validate the model. The comparison showed good agreement in terms of temperature distribution, average pressure of the system, and the amount of adsorbed hydrogen (H₂). Further simulations with different adsorbents indicated that compact metal-organic framework (MOF-5) is the most effective material in terms of H₂ adsorption. Additionally, the pair (273 K, 800 s) remains the optimal combination of injection temperature and time. The findings underscore the prospective advantages of optimized MOF-5-based systems for enhanced hydrogen storage. These systems offer increased capacity and safety compared to traditional adsorbents. Subsequent research should investigate multi-objective optimization of material properties and system geometry, along with evaluating dynamic cycling performance in practical operating conditions. Additionally, experimental validation on MOF-5-based storage prototypes would further reinforce the model's predictive capabilities for industrial applications.